[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate

C21H23ClN2O8 — CID 142550517

IUPAC[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)O/N=C(\N)C(C)(C)O)cc(OC)c1C2=O
InChIInChI=1S/C21H23ClN2O8/c1-9-6-10(25)7-13(30-5)21(9)17(26)14-12(29-4)8-11(15(22)16(14)31-21)18(27)32-24-19(23)20(2,3)28/h7-9,28H,6H2,1-5H3,(H2,23,24)/t9-,21+/m1/s1
InChIKeyDCNFNLJRLQCEMD-BTKVJGODSA-N
MW466.87 g/mol
LogP2.00
Rot. Bonds5

About [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate

[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate (PubChem CID 142550517) has the molecular formula C21H23ClN2O8 and a molecular weight of 466.87 g/mol. Its IUPAC name is [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
PubChem CID142550517
Molecular FormulaC21H23ClN2O8
Molecular Weight466.87 g/mol
Exact Mass466.11
IUPAC Name[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)O/N=C(\N)C(C)(C)O)cc(OC)c1C2=O
InChIInChI=1S/C21H23ClN2O8/c1-9-6-10(25)7-13(30-5)21(9)17(26)14-12(29-4)8-11(15(22)16(14)31-21)18(27)32-24-19(23)20(2,3)28/h7-9,28H,6H2,1-5H3,(H2,23,24)/t9-,21+/m1/s1
InChIKeyDCNFNLJRLQCEMD-BTKVJGODSA-N
XLogP2.00
TPSA146.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate with MolForge

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Related Compounds

(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
CID 142550521
7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 162888056
(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 154593890
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
CID 134090297
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
[(2S,5'R)-7-chloro-6-(2-hydroxyethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-4-yl] hypoiodite
CID 137467368
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848
[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
CID 137467403
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
7-chloro-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The IUPAC name of [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate (CID 142550517) is [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate.
What is the SMILES notation for [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The canonical SMILES for [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate is COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)O/N=C(\N)C(C)(C)O)cc(OC)c1C2=O.
What is the InChIKey of [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The InChIKey is DCNFNLJRLQCEMD-BTKVJGODSA-N. The full InChI is InChI=1S/C21H23ClN2O8/c1-9-6-10(25)7-13(30-5)21(9)17(26)14-12(29-4)8-11(15(22)16(14)31-21)18(27)32-24-19(23)20(2,3)28/h7-9,28H,6H2,1-5H3,(H2,23,24)/t9-,21+/m1/s1.
What are the key properties of [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate has a molecular weight of 466.87 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate is sourced from PubChem (CID 142550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).